GENERAL INFO

Title: 000096367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 1 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1167.80302469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7846 0.3568 -1.4559 2.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4306 -102.4761 -118.3520 2.4545 -4.3799 8.9305

JOB |

Energies

Energy Value Units
SCF Done: -1167.80305854 Eh
Zero-point correction 0.226817 Eh
Thermal correction to Energy 0.242362 Eh
Thermal correction to Enthalpy 0.243306 Eh
Thermal correction to Gibbs Free Energy 0.182544 Eh
Sum of electronic and zero-point Energies -1167.576242 Eh
Sum of electronic and thermal Energies -1167.560696 Eh
Sum of electronic and thermal Enthalpies -1167.559752 Eh
Sum of electronic and thermal Free Energies -1167.620515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7295 -0.5907 1.4470 2.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6588 -105.1353 -116.3558 -2.2475 2.6975 10.9196

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